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1672-48-6 molecular structure
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6-amino-5-nitroso-2-sulfanylpyrimidin-4-ol

ChemBase ID: 138020
Molecular Formular: C4H4N4O2S
Molecular Mass: 172.16516
Monoisotopic Mass: 172.00549639
SMILES and InChIs

SMILES:
c1(c(nc(nc1O)S)N)N=O
Canonical SMILES:
O=Nc1c(N)nc(nc1O)S
InChI:
InChI=1S/C4H4N4O2S/c5-2-1(8-10)3(9)7-4(11)6-2/h(H4,5,6,7,9,11)
InChIKey:
UOWCFGBLAMCSFY-UHFFFAOYSA-N

Cite this record

CBID:138020 http://www.chembase.cn/molecule-138020.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-5-nitroso-2-sulfanylpyrimidin-4-ol
IUPAC Traditional name
6-amino-5-nitroso-2-sulfanylpyrimidin-4-ol
Synonyms
4-Amino-6-hydroxy-2-mercapto-5-nitrosopyrimidine
6-Amino-5-nitroso-2-thiouracil
4-氨基-6-羟基-2-巯基-5-亚硝基嘧啶
6-氨基-5-亚硝基-2-硫脲嘧啶
CAS Number
1672-48-6
MDL Number
MFCD00006076
PubChem SID
162232279
PubChem CID
2724406

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
860557 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724406 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.326243  H Acceptors
H Donor LogD (pH = 5.5) 1.6052347 
LogD (pH = 7.4) 1.5591346  Log P 1.6058605 
Molar Refractivity 43.5598 cm3 Polarizability 14.567897 Å3
Polar Surface Area 101.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C4H4N4O2S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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